Pm2UNiS5
Alexandria ALEXAlex-ID: agm005158667 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_217_spg36
UNiS2 Pm2S3
2023-01-19 13:53:27.846967
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158667).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005158667
data_agm005158667
_cell_length_a 3.81618
_cell_length_b 8.41865
_cell_length_c 11.93895
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.09995
_cell_volume 373.58222
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm1 Pm 0.88745 0.77490 0.84861 1.00000
Pm2 Pm 0.11561 0.23121 0.69524 1.00000
Pm3 Pm 0.11255 0.22510 0.34861 1.00000
Pm4 Pm 0.88439 0.76879 0.19524 1.00000
U1 U 0.82367 0.64734 0.52650 1.00000
U2 U 0.17633 0.35266 0.02650 1.00000
Ni1 Ni 0.55417 0.10835 0.91916 1.00000
Ni2 Ni 0.44583 0.89165 0.41916 1.00000
S1 S 0.34255 0.68510 0.02110 1.00000
S2 S 0.68523 0.37046 0.86390 1.00000
S3 S 0.49485 0.98970 0.75018 1.00000
S4 S 0.30243 0.60487 0.68941 1.00000
S5 S 0.98210 0.96420 0.50988 1.00000
S6 S 0.65745 0.31490 0.52110 1.00000
S7 S 0.31477 0.62954 0.36390 1.00000
S8 S 0.50515 0.01030 0.25018 1.00000
S9 S 0.69757 0.39513 0.18941 1.00000
S10 S 0.01790 0.03580 0.00988 1.00000
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